ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate

C10H12N2O4 — CID 103119226

IUPACethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccn(C)n1
InChIInChI=1S/C10H12N2O4/c1-3-16-10(15)9(14)6-8(13)7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3
InChIKeyPQGLVWOLESUGHF-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.13
Rot. Bonds5

About ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate

ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate (PubChem CID 103119226) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate
PubChem CID103119226
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Nameethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccn(C)n1
InChIInChI=1S/C10H12N2O4/c1-3-16-10(15)9(14)6-8(13)7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3
InChIKeyPQGLVWOLESUGHF-UHFFFAOYSA-N
XLogP0.13
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate (CID 103119226) is ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccn(C)n1.
What is the InChIKey of ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate?
The InChIKey is PQGLVWOLESUGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-16-10(15)9(14)6-8(13)7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate?
ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate has a molecular weight of 224.22 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 103119226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).